3-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 597055
• 分子式: C14H15N3O2S
• 平均质量: 289.3528
• 单一同位素质量: 289.08849774
• SMILES: S1(=O)(=O)C=CC(C1)Cc1nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: O=S1(=O)C=CC(C1)Cc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C14H15N3O2S/c18-20(19)7-6-12(10-20)9-14-15-13(16-17-14)8-11-4-2-1-3-5-11/h1-7,12H,8-10H2,(H,15,16,17)
• InChIKey: CXMDYTJBSKXVSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-[(5-benzyl-2H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 3-benzyl-5-[(1,1-dioxido-2,3-dihydro-3-thienyl)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.329748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4373525
• LogD (pH = 7.4): 1.3912175
• Log P: 1.4380552
• 摩尔折射率: 78.7293 cm^3
• 极化性: 30.030905 Å^3

Provided by Chembridge

• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -1.36